O15
概要
表記: | (E)-2-(4-carbamimidoylbenzylideneaminooxy)-2-methylpropanoic acid |
組成式: | C12 H15 N3 O3 |
電荷: | 0 |
化学式量: | 249.266 Da |
分子種別: | NON-POLYMER |
化合物名
プログラム | バージョン | 表記 |
ACDLabs | 11.02 | 2-({[(E)-(4-carbamimidoylphenyl)methylidene]amino}oxy)-2-methylpropanoic acid |
OpenEye OEToolkits | 1.6.1 | 2-[(E)-(4-carbamimidoylphenyl)methylideneamino]oxy-2-methyl-propanoic acid |
化合物記述子(線形表記)
種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 11.02 | O=C(O)C(O\N=C\c1ccc(C(=[N@H])N)cc1)(C)C |
SMILES_CANONICAL | CACTVS | 3.352 | CC(C)(O/N=C/c1ccc(cc1)C(N)=N)C(O)=O |
SMILES | CACTVS | 3.352 | CC(C)(ON=Cc1ccc(cc1)C(N)=N)C(O)=O |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | [H]/N=C(/c1ccc(cc1)/C=N/OC(C)(C)C(=O)O)\N |
SMILES | OpenEye OEToolkits | 1.7.0 | CC(C)(C(=O)O)ON=Cc1ccc(cc1)C(=N)N |
InChI | InChI | 1.03 | InChI=1S/C12H15N3O3/c1-12(2,11(16)17)18-15-7-8-3-5-9(6-4-8)10(13)14/h3-7H,1-2H3,(H3,13,14)(H,16,17)/b15-7+ |
InChIKey | InChI | 1.03 | XNCYVTKDNMFVND-VIZOYTHASA-N |